2-nitrothioxanthen-9-one

C13H7NO3S — CID 12754955

IUPAC2-nitrothioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H7NO3S/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H
InChIKeyDYRJLHNVMSBZLR-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.32
Rot. Bonds1

About 2-nitrothioxanthen-9-one

2-nitrothioxanthen-9-one (PubChem CID 12754955) has the molecular formula C13H7NO3S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-nitrothioxanthen-9-one.

Molecular Properties

Compound Name2-nitrothioxanthen-9-one
PubChem CID12754955
Molecular FormulaC13H7NO3S
Molecular Weight257.27 g/mol
Exact Mass257.01
IUPAC Name2-nitrothioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H7NO3S/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H
InChIKeyDYRJLHNVMSBZLR-UHFFFAOYSA-N
XLogP3.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-nitrothioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitrothioxanthen-9-one?
The IUPAC name of 2-nitrothioxanthen-9-one (CID 12754955) is 2-nitrothioxanthen-9-one.
What is the SMILES notation for 2-nitrothioxanthen-9-one?
The canonical SMILES for 2-nitrothioxanthen-9-one is O=c1c2ccccc2sc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-nitrothioxanthen-9-one?
The InChIKey is DYRJLHNVMSBZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO3S/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H.
What are the key properties of 2-nitrothioxanthen-9-one?
2-nitrothioxanthen-9-one has a molecular weight of 257.27 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrothioxanthen-9-one is sourced from PubChem (CID 12754955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).